4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine

C28H41Cl4N7 — CID 163641243

IUPAC4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine
SMILESCC.CC.CC.CC.CN(c1ccccc1)c1ncnc(Cl)n1.Cc1ccccc1.Clc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H9ClN4.C7H8.C3Cl3N3.4C2H6/c1-15(8-5-3-2-4-6-8)10-13-7-12-9(11)14-10;1-7-5-3-2-4-6-7;4-1-7-2(5)9-3(6)8-1;4*1-2/h2-7H,1H3;2-6H,1H3;;4*1-2H3
InChIKeyIEKXJPBFVWTNDH-UHFFFAOYSA-N
MW617.50 g/mol
LogP10.22
Rot. Bonds2

About 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine

4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine (PubChem CID 163641243) has the molecular formula C28H41Cl4N7 and a molecular weight of 617.50 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

Compound Name4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine
PubChem CID163641243
Molecular FormulaC28H41Cl4N7
Molecular Weight617.50 g/mol
Exact Mass615.22
IUPAC Name4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine
SMILESCC.CC.CC.CC.CN(c1ccccc1)c1ncnc(Cl)n1.Cc1ccccc1.Clc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H9ClN4.C7H8.C3Cl3N3.4C2H6/c1-15(8-5-3-2-4-6-8)10-13-7-12-9(11)14-10;1-7-5-3-2-4-6-7;4-1-7-2(5)9-3(6)8-1;4*1-2/h2-7H,1H3;2-6H,1H3;;4*1-2H3
InChIKeyIEKXJPBFVWTNDH-UHFFFAOYSA-N
XLogP10.22
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine?
The IUPAC name of 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine (CID 163641243) is 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine.
What is the SMILES notation for 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine?
The canonical SMILES for 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine is CC.CC.CC.CC.CN(c1ccccc1)c1ncnc(Cl)n1.Cc1ccccc1.Clc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine?
The InChIKey is IEKXJPBFVWTNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4.C7H8.C3Cl3N3.4C2H6/c1-15(8-5-3-2-4-6-8)10-13-7-12-9(11)14-10;1-7-5-3-2-4-6-7;4-1-7-2(5)9-3(6)8-1;4*1-2/h2-7H,1H3;2-6H,1H3;;4*1-2H3.
What are the key properties of 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine?
4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 617.50 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine;ethane;toluene;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 163641243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).